Dear juliana
One thing is: perform a spin-polarized calculation and another thing
is: obtain a band stricture for particular path across brillouin zone.
For the first case is necesarily the SpinPolarized flag, as you
mentioned. But in order to obtain the band structure you need to set
another flag: %block BandLines (see userguide). Then with the help of
the veiga's program you'll be able to process the raw case.bands file
obtained by siesta and get the band structure for up and dn channels
separately.
Best regards
Ricardo
--------------------------------------------
Dr. Ricardo Faccio
Prof. Adj. de Física
Av. Gral. Flores 2124. CC 1157. CP 11800.
Phone: + 598 2 924 9859
Fax: + 598 2 924 1906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
---------------------------------------------
El 25/01/2009, a las 14:10, Juliana Morbec <jmor...@yahoo.com.br>
escribió:
Hi Roberto,
thanks for your help.
But, can I obtain spin-polarized band structure just using
SpinPolarized True
in file.fdf or I have to use another flags?
Thanks in advance,
Juliana Morbec
De: Roberto Veiga <roberto.ve...@ymail.com>
Para: SIESTA-L@listserv.uam.es
Enviadas: Domingo, 25 de Janeiro de 2009 8:57:04
Assunto: Re: [SIESTA-L] Spin-polarized band structure
Hi, Juliana,
you can find attached a slightly modified version of the program
gnubands. It generates two files, bands-up.dat and bands-down.dat.
Best regards,
Roberto
From: Juliana Morbec <jmor...@yahoo.com.br>
To: SIESTA-L@listserv.uam.es
Sent: Sunday, January 25, 2009 2:13:09 AM
Subject: [SIESTA-L] Spin-polarized band structure
Dear SIESTA users.
I need to do the spin-polarized band structure of a material.
Please, how could I obtain bands of spin-up channel?
I guess that I have to use
FixSpin True
TotalSpin 0.5
but I don't know if this is correct.
And if I want to obtain bands of spin-down channel?
Regards,
Juliana Morbec
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